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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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| You are here: Home > Ions > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy | |
| Cation | Neutral | Difference | Vertical | Difference | |||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | Total |
| Hartrees | -99.3113724 | -99.7746036 | 0.4632312 | 0.0000000 | 99.7746036 | ||||||
| cm-1 | 909.1 | 888.5 | 20.7 | ||||||||
| eV | -2702.400 | 0.113 | -2702.287 | -2715.005 | 0.110 | -2714.895 | 12.605 | 0.003 | 12.608 | 0.000 | 2715.005 |